4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine

C15H14IN5O2 — CID 67708049

IUPAC4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine
SMILESO=[N+]([O-])c1ccc(NN2CN(Cc3ccc(I)cc3)C=N2)cc1
InChIInChI=1S/C15H14IN5O2/c16-13-3-1-12(2-4-13)9-19-10-17-20(11-19)18-14-5-7-15(8-6-14)21(22)23/h1-8,10,18H,9,11H2
InChIKeyJGHVITIZVCXEES-UHFFFAOYSA-N
MW423.21 g/mol
LogP3.24
Rot. Bonds5

About 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine

4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine (PubChem CID 67708049) has the molecular formula C15H14IN5O2 and a molecular weight of 423.21 g/mol. Its IUPAC name is 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine.

Molecular Properties

Compound Name4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine
PubChem CID67708049
Molecular FormulaC15H14IN5O2
Molecular Weight423.21 g/mol
Exact Mass423.02
IUPAC Name4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine
SMILESO=[N+]([O-])c1ccc(NN2CN(Cc3ccc(I)cc3)C=N2)cc1
InChIInChI=1S/C15H14IN5O2/c16-13-3-1-12(2-4-13)9-19-10-17-20(11-19)18-14-5-7-15(8-6-14)21(22)23/h1-8,10,18H,9,11H2
InChIKeyJGHVITIZVCXEES-UHFFFAOYSA-N
XLogP3.24
TPSA74.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.21
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine?
The IUPAC name of 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine (CID 67708049) is 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine.
What is the SMILES notation for 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine?
The canonical SMILES for 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine is O=[N+]([O-])c1ccc(NN2CN(Cc3ccc(I)cc3)C=N2)cc1.
What is the InChIKey of 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine?
The InChIKey is JGHVITIZVCXEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN5O2/c16-13-3-1-12(2-4-13)9-19-10-17-20(11-19)18-14-5-7-15(8-6-14)21(22)23/h1-8,10,18H,9,11H2.
What are the key properties of 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine?
4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine has a molecular weight of 423.21 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine is sourced from PubChem (CID 67708049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).